2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline

C12H17NO2S — CID 106931531

IUPAC2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)COCC2CC2)c1N
InChIInChI=1S/C12H17NO2S/c1-9-3-2-4-11(12(9)13)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3
InChIKeyRSUMBJUGECUZPE-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.07
Rot. Bonds5

About 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline

2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline (PubChem CID 106931531) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline.

Molecular Properties

Compound Name2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline
PubChem CID106931531
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline
SMILESCc1cccc(S(=O)COCC2CC2)c1N
InChIInChI=1S/C12H17NO2S/c1-9-3-2-4-11(12(9)13)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3
InChIKeyRSUMBJUGECUZPE-UHFFFAOYSA-N
XLogP2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline?
The IUPAC name of 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline (CID 106931531) is 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline.
What is the SMILES notation for 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline?
The canonical SMILES for 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline is Cc1cccc(S(=O)COCC2CC2)c1N.
What is the InChIKey of 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline?
The InChIKey is RSUMBJUGECUZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-2-4-11(12(9)13)16(14)8-15-7-10-5-6-10/h2-4,10H,5-8,13H2,1H3.
What are the key properties of 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline?
2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline has a molecular weight of 239.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxymethylsulfinyl)-6-methylaniline is sourced from PubChem (CID 106931531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).